(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate

C39H71ClO4 — CID 131871089

IUPAC(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
SMILES[2H]C([2H])(Cl)C([2H])(OC(=O)CCCCCCCC=CCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C39H71ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/i35D2,36D2,37D
InChIKeyBLQSPZHGZHJLGB-RYBIQIASSA-N
MW644.48 g/mol
LogP12.76
Rot. Bonds34

About (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate

(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate (PubChem CID 131871089) has the molecular formula C39H71ClO4 and a molecular weight of 644.48 g/mol. Its IUPAC name is (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate.

Molecular Properties

Compound Name(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
PubChem CID131871089
Molecular FormulaC39H71ClO4
Molecular Weight644.48 g/mol
Exact Mass643.54
IUPAC Name(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
SMILES[2H]C([2H])(Cl)C([2H])(OC(=O)CCCCCCCC=CCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C39H71ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/i35D2,36D2,37D
InChIKeyBLQSPZHGZHJLGB-RYBIQIASSA-N
XLogP12.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.48
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
CID 173002983
[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 5283481
[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
CID 169446535
[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
CID 169438727
(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
CID 71751309
[1,1,2,3,3-pentadeuterio-2,3-di(hexadecanoyloxy)propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439136
[(2R)-2-chloro-1,1,2,3,3-pentadeuterio-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
CID 132939547
(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 131667959
[(2R)-1,1,2,3,3-pentadeuterio-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptadecanoate
CID 146171596
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
hexadec-9-enyl decanoate
CID 54234021
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate?
The IUPAC name of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate (CID 131871089) is (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate.
What is the SMILES notation for (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate?
The canonical SMILES for (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate is [2H]C([2H])(Cl)C([2H])(OC(=O)CCCCCCCC=CCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate?
The InChIKey is BLQSPZHGZHJLGB-RYBIQIASSA-N. The full InChI is InChI=1S/C39H71ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/i35D2,36D2,37D.
What are the key properties of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate?
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate has a molecular weight of 644.48 g/mol, XLogP of 12.76, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate is sourced from PubChem (CID 131871089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).